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Chinese Journal of chemical Engineering 2024年第5期69卷 238-249页

作者： Yuehua Yao Fan Wang yinguang Xu Zishuai Xu Lizhen Chen Jianlong Wang School of Chemistry and chemical Engineering North University of ChinaTaiyuan 030051China gansu yinguang chemical industry group co.ltd. Baiyin 730900China

In order to remove hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX),the main impurity,in process of polymorphic transformation of octrahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX),the solubility ofβ-HMX and RDX in acetonitrile(ACN)+water in the temperature range of 288.15-333.15 K and in nitric acid(HNO_(3))+water in the temperature range of 298.15-333.15 K were measured by laser dynamic *** results showed that the solubility of bothβ-HMX and RDX in binary mixed solvents increased monotonously as the temperature increase at a given solvent composition or with increasing of mole fraction of solvent(ACN and nitric acid).Solubility data were well correlated by the modified Apelblat equation,Jouyban-Acree model,Yaws equation and van't Hoff equation,and the Yaws equation achieved the best fitting results according to the relative error and the mean square error ***,the solubility ofβ-HMX and RDX in binary mixed solvent was compared,based on the solubility difference and the solvent's own properties,the best separation degree ofβ-HMX and RDX was found when the mole fraction of nitric acid was 0.22 at room temperature,which provided data support for HMX crystallization in mixed *** solubility differences between RDX andβ-HMX in mixed solvents were explained from the formation of intermolecular and intramolecular hydrogen bonds.

关键词： Solubility Octrahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Hexahydro-1,3,5-trinitro-1,3,5-triazine Separation Model Hydrogen bond

Solubility measurement,correlation and thermodynamic properties of 2,3,4-trichloro-1,5-dinitrobenzene in fifteen mono-solvents at temperatures from 278.15 to 323.15 K

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Chinese Journal of chemical Engineering 2023年第6期58卷 224-233页

作者： Yun-Zhang Liu Lu-Yao Zhang Dan He Li-Zhen Chen Zi-Shuai Xu Jian-Long Wang School of chemical Engineering and Technology North University of ChinaTaiyuan 030051China gansu yinguang chemical industry group co.ltd Baiyin 730900China

The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen *** solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>*** KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB *** van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of *** calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit ***,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various *** dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen *** determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.

关键词： 2,3,4-Trichloro-1 5-dinitrobenzene(TCDNB) Solid-liquid equilibrium Laser dynamic method Solubility model Thermodynamics properties

Crystallization thermodynamics of 2,4(5)-dinitroimidazole in binary solvents

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Chinese Journal of chemical Engineering 2023年第5期57卷 173-182页

作者： Pengbao Lian Lizhen Chen Dan He Guangyuan Zhang Zishuai Xu Jianlong Wang School of chemical Engineering and Technology North University of ChinaTaiyuan 030051China Shanxi North Xingan chemical industry co.ltd China North Industries Group Corporation LimitedTaiyuan 030008China gansu yinguang chemical industry group co. LtdBaiyin 730900China

2,4(5)-Dinitroimidazole(2,4(5)-DNI)is an important organic intermediate,and itself can also be used for energetic *** this work,the solubility of 2,4(5)-DNI in(methanol+water,acetonitrile+water,acetone+water)binary solvents were measured by using a dynamic test method from 278.15 K to 323.15 K under 101.1 k *** Jouyban–Acree model,van't Hoff–Jouyban–Acree model,Apelblat–Jouyb an–Acree model,Ma model,and Sun model were used to correlate the experimental *** values of relative average deviation(RAD)and root-mean-square deviation(RMSD)were very small,indicating that the error between the experimental value and the correlated value was very *** thermodynamic parameters such as dissolution enthalpy,dissolution entropy and Gibbs energy were calculated based on solubility ***-purity of 2,4(5)-DNI was efficiently obtained by using cooling and dilution crystallization method.

关键词： 2 4(5)-Dinitroimidazole Solid-liquid equilibrium Solubility model Three thermodynamic parameters cooling and dilution crystallization

A novel fused bi-macrocyclic host for sensitive detection of Cr_(2)O_(7)^(2-)based on enrichment effect

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Chinese chemical Letters 2024年第7期35卷 291-295页

作者： Ting-Ting Huang Jin-Fa Chen Juan Liu Tai-Bao Wei Hong Yao Bingbing Shi Qi Lin Key Laboratory of Eco-functional Polymer Materials of the Ministry of Education Key Laboratory of Eco-environmental Polymer Materials of Gansu ProvinceCollege of Chemistry and Chemical EngineeringNorthwest Normal UniversityLanzhou 730070China Key Laboratory of Environment-Friendly composite Materials of the State Ethnic Affairs commission Gansu Provincial Biomass Function Composites Engineering Research CenterCollege of Chemical EngineeringNorthwest Minzu University(Northwest University for Nationalities)Lanzhou 730000China

Improving the highly selective and sensitive binding of chemosensor to target guest is always very *** order to solve this issue,herein,the enrichment effect was introduced into the design of chemosensor molecule.A novel bi-fused-macrocyclic host molecule BPN1 was synthesized by bridging a pillar[5]arene and a naphthalene diimide(NDI)group through hydrogen-bond-rich *** the BPN1,the naphthalimide side ring is outside the cavity of the pillar[5]*** addition,Cr(VI)greatly threat human health and the environment due to its severe toxicity,and it is very important to develop effective chemosensor for sensitive and selective detection of Cr_(2)O_(7)^(2-)or its ion *** this paper,the novel bi-fused-macrocyclic host molecule BPN1 can recognize Cr_(2)O_(7)^(2-)with high selectivity and *** mechanism of BPN1 recognition of Cr_(2)O_(7)^(2-)was studied through experiments and density functional theory(DFT),the results show that BPN1 could supply enrichment effect to bind Cr_(2)O_(7)^(2-)through multiple weak interactions such as hydrogen bonds and anion-π,and achieve highly sensitive and selective detection of Cr_(2)O_(7)^(2-).It is a significant and feasible strategy for improve high selectivity and sensitivity of host to specific objects by using the enrichment effect of fused bi-macrocyclic.

关键词： Pillararene Bi-macrocyclic Detection of Cr_(2)O_(7)^(2−) DFT The enrichment effect

Crystallization thermodynamics of 2,4(5)-dinitroimidazole in eleven pure solvents

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Chinese Journal of chemical Engineering 2022年第8期35卷 236-243页

作者： Pengbao Lian Lizhen Chen Daozhen Huang Jianxin Xu Zishuai Xu Cai Cao Jiaxiang Zhao Jianlong Wang School of chemical Engineering and Technology North University of ChinaTaiyuan 030051China Shandong Teneng Environmental Technology co. Ltd.Dezhou 253000China gansu yinguang chemical industry group co. Ltd.Baiyin 730900China

2,4(5)-Dinitroimidazole(2,4(5)-DNI) is an important energetic material, and it is also an important precursor for the preparation of drugs and energetic materials. In this study, the solubility of 2,4(5)-DNI in eleven pure solvents(chlorobenzene, benzene, 1,2-dichloroethane, toluene, water, isopropyl alcohol,ethyl acetate, acetonitrile, methanol, 1,4-dioxane and acetone) were measured by using a dynamic test method from 278.15 K to 323.15 K under 101.1 kPa. Four solubility models were used to fit the experimental data, which were ideal model, modified Apelblat equation, polynomial empirical equation, and λh equation. Meanwhile, the relative average deviation and root-mean-square deviation between the experimental data and the fitted data were also calculated. Furthermore, the three thermodynamic parameters,i.e., dissolution enthalpy, dissolution entropy and Gibbs energy were obtained based on solubility ***, the crude product of 2,4(5)-DNI was crystallized with acetone as solvent, and the purity of the crystalline product was greater than 99.5%.

关键词： 2,4(5)-Dinitroimidazole Solid-liquid equilibrium Solubility model Three thermodynamic parameters cooling crystallization

Thermal hazard assessment of TKX-50-based melt-cast explosive

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Defence Technology（防务技术） 2022年第9期18卷 1546-1551页

作者： Jun-feng Wang Shu-sen Chen Shao-hua Jin Qing-hai Shu Feng-lei Huang Jian Ruan Xiao Ma Kun Chen School of Materials Science and Engineering Beijing Institute of TechnologyBeijingChina State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijingChina gansu yinguang chemical industry group co.ltd BaiyinChina

In the present study, thermal hazards of TNT and DNAN used as the molten binder in TKX-50-based meltcast explosives were comparatively studied through accelerating rate calorimeter(ARC) and cook-off experiments. Two kinds of ARC operation modes were performed to investigate the thermal safety performance under adiabatic conditions(HWS mode) and constant heating(CHR mode). The obtained results demonstrated that at both heating modes, DNAN/TKX-50 outperformed TNT/TKX-50 from the thermal safety point of view. However, the sensitivity to heat of the samples was reverse because of the different heating modes. In addition, the results of thermal hazard assessment obtained from the cookoff experiment complied with ARC analysis which indicated the molten binder TNT replaced by DNAN would reduce the hazard of the TKX-50 melt cast explosive. Furthermore, the results of cook-off experiments also showed that DNAN/TKX-50 outperformed TNT/TKX-50 from the aspect of thermal stability, which was consistent with the result of CHR mode because of the similar heating process.

关键词： Dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate(TKX-50) 2,4-Dinitroanisole(DNAN) Thermal safety performance Accelerating rate calorimeter(ARC) cook-off

Effect of solvent on the crystal morphology of royal demolition explosive

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Journal of Beijing Institute of Technology 2015年第2期24卷 260-268页

作者：王东旭陈树森李燕月杨佳云魏田玉李丽洁 School of Materials Science and Engineering Beijing Institute of Technology gansu yinguang chemical industry group co ltd

Important crystal faces that dominate the crystal morphology of royal demolition explosive （RDX） in vacuum were analyzed with the attachment energy （AE） method. Molecular dynamics （MD） simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calcula- tion were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone （CH） was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone （BL） played a great role in improving the surface electrostatic property of RDX.

关键词： royal demolition explosive (RDX) crystal morphology solvent molecular dynamics attachment energy

The investigation of NTO/HMX-based plastic-bonded explosives and its safety performance

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Defence Technology（防务技术） 2022年第1期18卷 72-80页

作者： Li-xiaosong Du Shao-hua Jin Qing-hai Shu Li-jie Li Kun Chen Ming-lei Chen Jun-feng Wang School of Materials Science and Engineering Beijing Institute of Technology Beijing China Garsu yinguang chemical industry group coltd Baiyin China State Key Laboratory of Explosion Science and Technobogy Beijing Institute of TechnologyBeijing China

3-nitro-1,2,4-triazol-5-one(NTO)is the main component of insensitive munitions(IM)formulation because of its outstanding insensitive *** this paper,a series of NTO/HMX-based compositeexplosives were prepared and *** study focuses on the effect of NTO on the perfommance of the formulations,especially the safety *** results revealed that the mechanical sensi-tivity of fomulations was associated with NTO content,as well as the thermal conductivity,specific heat capacity and Arrhenius ***,the high amount of NTO using in formulation was proved to be helpful for NTO/HMX-based formulation to exhibit good thermal ***,by accelerating rate calorimeter(ARC)and a modified cook-off equipment,the pressure and pressure rise rate were proved as the important indicator for judging the thermal safety performance in confined ***,the numerical simulation was used as a credible method for predicting the respond temperature of cook-off experiment.

关键词： 3-nitro-1,2,4-triazol-5-one(NTO) Plastic-bonded explosive(PBX) Safety performance cook-off

Preparation and study of ultrafine flake-aluminum with high reactivity

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Defence Technology（防务技术） 2017年第4期13卷 234-238页

作者： Lei Xiao Jie Liu Gazi Hao Xiang Ke Teng Chen Han Gao Yuan-bo Rong Cheng-su Jin Jing-lin Li Wei Jiang National Special Superfine Particle Engineering Research Center Nanjing University of Science and Technology Research Institute Gansu Yinguang Chemical Industry Group Co. Ltd.

To achieve aluminum particles with ultrafine granularity and high reactivity,the mechanical ball-milling method was adopted and three kinds of coatings,including stearic acid(SA),viton and dinitrotoluene(DNT),were *** effects of milling time and different coatings on granularity and reactivity of ultrafine aluminum particles were *** structures of prepared ultrafine aluminum were characterized by scanning electron microscopy,X-ray particle diffraction and the thermal properties were analyzed by TG/***,the reactivity of prepared ultrafine aluminum particles was comprehensively analyzed and judged according to several thermodynamic parameters,the maximal oxidation rate,the oxidation degree of aluminum and the enthalpy *** results revealed that aluminum particles prepared by the mechanical ball milling method were all flake-like and the particle sizes were below5 mm with nanometer-scale *** the crystal form of aluminum was found to be ***,the ultrafine flake aluminum coated with stearic acid after milling for 5 h showed the highest reactivity with 56.1% of oxidation degree before 660℃,0.945 mg/℃ of maximal oxidation rate and 20491 J/g of enthalpy change.

关键词： Aluminum Flake Surface coating Reactivity Thermal property

computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives

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Journal of Beijing Institute of Technology 2016年第2期25卷 287-294页

作者：朱佳平金韶华余跃海束庆海魏田玉陈树森 School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China gansu yinguang chemical industry group Limited Liability company Baiyin 730900GansuChina

Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures,band gap,thermodynamic properties and detonation properties were studied using the density functional theory at the B3 LYP /6- 311 ＋ G＊＊level. The calculated energy of explosion,density,and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane（ RDX） and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane（ HMX）. The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process.

关键词： triazole-furazan nitro derivatives heats of formation bond dissociation energy detonation properties